LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.02987 3.02987 3.02987 Created orthogonal box = (0 0 0) to (30.2987 30.2987 30.2987) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -10032.306 0 -9946.2229 3305.7293 27814.531 1000 322.31239 -9957.6891 0 -9874.4065 -1017.1818 27867.605 Loop time of 7.04541 on 1 procs for 1000 steps with 2000 atoms Performance: 12.263 ns/day, 1.957 hours/ns, 141.936 timesteps/s 64.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9126 | 6.9126 | 6.9126 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017359 | 0.017359 | 0.017359 | 0.0 | 0.25 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.10563 | 0.10563 | 0.10563 | 0.0 | 1.50 Other | | 0.009826 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139225 ave 139225 max 139225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139225 Ave neighs/atom = 69.6125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 322.31239 -9957.6891 0 -9874.4065 -1017.1818 27867.605 2000 334.9476 -9953.0956 0 -9866.5481 2183.7433 27807.118 Loop time of 6.17846 on 1 procs for 1000 steps with 2000 atoms Performance: 13.984 ns/day, 1.716 hours/ns, 161.853 timesteps/s 70.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0126 | 6.0126 | 6.0126 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040889 | 0.040889 | 0.040889 | 0.0 | 0.66 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.099779 | 0.099779 | 0.099779 | 0.0 | 1.61 Other | | 0.0252 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144377 ave 144377 max 144377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144377 Ave neighs/atom = 72.1885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 334.9476 -9953.0956 0 -9866.5481 2183.7433 27807.118 3000 323.28701 -9956.2298 0 -9872.6954 -77.722178 27830.484 Loop time of 6.38254 on 1 procs for 1000 steps with 2000 atoms Performance: 13.537 ns/day, 1.773 hours/ns, 156.678 timesteps/s 74.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2549 | 6.2549 | 6.2549 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017614 | 0.017614 | 0.017614 | 0.0 | 0.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.10022 | 0.10022 | 0.10022 | 0.0 | 1.57 Other | | 0.009758 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144912 ave 144912 max 144912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144912 Ave neighs/atom = 72.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 323.28701 -9956.2298 0 -9872.6954 -77.722178 27830.484 4000 329.29068 -9955.3294 0 -9870.2436 -746.74614 27848.79 Loop time of 7.13272 on 1 procs for 1000 steps with 2000 atoms Performance: 12.113 ns/day, 1.981 hours/ns, 140.199 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9931 | 6.9931 | 6.9931 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03346 | 0.03346 | 0.03346 | 0.0 | 0.47 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.080683 | 0.080683 | 0.080683 | 0.0 | 1.13 Other | | 0.02551 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144721 ave 144721 max 144721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144721 Ave neighs/atom = 72.3605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 329.29068 -9955.3294 0 -9870.2436 -746.74614 27848.79 5000 328.01876 -9952.2862 0 -9867.5291 2327.8023 27796.382 Loop time of 6.98241 on 1 procs for 1000 steps with 2000 atoms Performance: 12.374 ns/day, 1.940 hours/ns, 143.217 timesteps/s 61.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8557 | 6.8557 | 6.8557 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028059 | 0.028059 | 0.028059 | 0.0 | 0.40 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.077362 | 0.077362 | 0.077362 | 0.0 | 1.11 Other | | 0.02123 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144638 ave 144638 max 144638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144638 Ave neighs/atom = 72.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 336.546427989614, Press = -939.741288311297 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 328.01876 -9952.2862 0 -9867.5291 2327.8023 27796.382 6000 341.25794 -9958.6782 0 -9870.5002 1077.9076 27829.455 Loop time of 6.77524 on 1 procs for 1000 steps with 2000 atoms Performance: 12.752 ns/day, 1.882 hours/ns, 147.596 timesteps/s 66.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6383 | 6.6383 | 6.6383 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016734 | 0.016734 | 0.016734 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1106 | 0.1106 | 0.1106 | 0.0 | 1.63 Other | | 0.009583 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144851 ave 144851 max 144851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144851 Ave neighs/atom = 72.4255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.833000307574, Press = 36.3456590766174 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 341.25794 -9958.6782 0 -9870.5002 1077.9076 27829.455 7000 332.30153 -9955.5123 0 -9869.6486 -2820.5938 27882.842 Loop time of 6.66689 on 1 procs for 1000 steps with 2000 atoms Performance: 12.960 ns/day, 1.852 hours/ns, 149.995 timesteps/s 63.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.544 | 6.544 | 6.544 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040151 | 0.040151 | 0.040151 | 0.0 | 0.60 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.073603 | 0.073603 | 0.073603 | 0.0 | 1.10 Other | | 0.009069 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144552 ave 144552 max 144552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144552 Ave neighs/atom = 72.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.51207714139, Press = -21.8270502107859 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 332.30153 -9955.5123 0 -9869.6486 -2820.5938 27882.842 8000 330.53613 -9957.7506 0 -9872.3431 1809.4429 27813.865 Loop time of 6.94084 on 1 procs for 1000 steps with 2000 atoms Performance: 12.448 ns/day, 1.928 hours/ns, 144.075 timesteps/s 62.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8103 | 6.8103 | 6.8103 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016412 | 0.016412 | 0.016412 | 0.0 | 0.24 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.093028 | 0.093028 | 0.093028 | 0.0 | 1.34 Other | | 0.02104 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144464 ave 144464 max 144464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144464 Ave neighs/atom = 72.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.396461247857, Pre = -1.93867292300255 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 253.95861 -9973.3577 0 -9907.7371 -683.47888 27830.48 9000 255.09909 -9973.6677 0 -9907.7524 -1607.3851 27843.424 Loop time of 8.5891 on 1 procs for 1000 steps with 2000 atoms Performance: 10.059 ns/day, 2.386 hours/ns, 116.427 timesteps/s 53.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4123 | 8.4123 | 8.4123 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031046 | 0.031046 | 0.031046 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1359 | 0.1359 | 0.1359 | 0.0 | 1.58 Other | | 0.009811 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143819 ave 143819 max 143819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143819 Ave neighs/atom = 71.9095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.23420916817, Press = -11.8502425706393 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 255.09909 -9973.6677 0 -9907.7524 -1607.3851 27843.424 10000 254.53845 -9972.1906 0 -9906.4201 -716.91764 27841.983 Loop time of 8.81488 on 1 procs for 1000 steps with 2000 atoms Performance: 9.802 ns/day, 2.449 hours/ns, 113.445 timesteps/s 53.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6594 | 8.6594 | 8.6594 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017859 | 0.017859 | 0.017859 | 0.0 | 0.20 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.11504 | 0.11504 | 0.11504 | 0.0 | 1.31 Other | | 0.02253 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143659 ave 143659 max 143659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143659 Ave neighs/atom = 71.8295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.083324620897, Press = -1.99534382978592 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 254.53845 -9972.1906 0 -9906.4201 -716.91764 27841.983 11000 252.59091 -9972.3314 0 -9907.0642 997.09286 27796.627 Loop time of 7.67669 on 1 procs for 1000 steps with 2000 atoms Performance: 11.255 ns/day, 2.132 hours/ns, 130.265 timesteps/s 61.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5498 | 7.5498 | 7.5498 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017569 | 0.017569 | 0.017569 | 0.0 | 0.23 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.08689 | 0.08689 | 0.08689 | 0.0 | 1.13 Other | | 0.02239 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143620 ave 143620 max 143620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143620 Ave neighs/atom = 71.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.794666343946, Press = -2.49114739097546 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 252.59091 -9972.3314 0 -9907.0642 997.09286 27796.627 12000 251.87478 -9973.4493 0 -9908.3672 1316.747 27791.724 Loop time of 7.74886 on 1 procs for 1000 steps with 2000 atoms Performance: 11.150 ns/day, 2.152 hours/ns, 129.051 timesteps/s 58.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5845 | 7.5845 | 7.5845 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03249 | 0.03249 | 0.03249 | 0.0 | 0.42 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.11001 | 0.11001 | 0.11001 | 0.0 | 1.42 Other | | 0.02185 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144203 ave 144203 max 144203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144203 Ave neighs/atom = 72.1015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.715937977499, Press = -0.368812150471469 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 251.87478 -9973.4493 0 -9908.3672 1316.747 27791.724 13000 254.00751 -9972.3761 0 -9906.7429 -2460.2644 27866.598 Loop time of 5.34514 on 1 procs for 1000 steps with 2000 atoms Performance: 16.164 ns/day, 1.485 hours/ns, 187.086 timesteps/s 75.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2462 | 5.2462 | 5.2462 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014986 | 0.014986 | 0.014986 | 0.0 | 0.28 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.05933 | 0.05933 | 0.05933 | 0.0 | 1.11 Other | | 0.02461 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143961 ave 143961 max 143961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143961 Ave neighs/atom = 71.9805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.687375895745, Press = -7.24277448910104 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 254.00751 -9972.3761 0 -9906.7429 -2460.2644 27866.598 14000 258.26279 -9972.2622 0 -9905.5294 58.150755 27821.806 Loop time of 7.21662 on 1 procs for 1000 steps with 2000 atoms Performance: 11.972 ns/day, 2.005 hours/ns, 138.569 timesteps/s 58.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0499 | 7.0499 | 7.0499 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015494 | 0.015494 | 0.015494 | 0.0 | 0.21 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.093094 | 0.093094 | 0.093094 | 0.0 | 1.29 Other | | 0.05809 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143590 ave 143590 max 143590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143590 Ave neighs/atom = 71.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.721716799232, Press = -3.54425216791544 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 258.26279 -9972.2622 0 -9905.5294 58.150755 27821.806 15000 253.29492 -9973.6193 0 -9908.1702 -2022.0584 27846.143 Loop time of 6.24976 on 1 procs for 1000 steps with 2000 atoms Performance: 13.825 ns/day, 1.736 hours/ns, 160.006 timesteps/s 65.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1213 | 6.1213 | 6.1213 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051342 | 0.051342 | 0.051342 | 0.0 | 0.82 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.068072 | 0.068072 | 0.068072 | 0.0 | 1.09 Other | | 0.009054 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143963 ave 143963 max 143963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143963 Ave neighs/atom = 71.9815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.745418069679, Press = -3.50617800890737 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 253.29492 -9973.6193 0 -9908.1702 -2022.0584 27846.143 16000 255.57097 -9974.8312 0 -9908.794 -351.27351 27828.206 Loop time of 7.54855 on 1 procs for 1000 steps with 2000 atoms Performance: 11.446 ns/day, 2.097 hours/ns, 132.476 timesteps/s 59.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3625 | 7.3625 | 7.3625 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044941 | 0.044941 | 0.044941 | 0.0 | 0.60 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.10575 | 0.10575 | 0.10575 | 0.0 | 1.40 Other | | 0.03539 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143812 ave 143812 max 143812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143812 Ave neighs/atom = 71.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.721400731384, Press = -6.18983754754038 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 255.57097 -9974.8312 0 -9908.794 -351.27351 27828.206 17000 253.17646 -9972.1451 0 -9906.7265 1156.919 27807.866 Loop time of 5.89836 on 1 procs fr 1000 steps with 2000 atoms Performance: 12.220 ns/day, 1.964 hours/ns, 141.439 timesteps/s 57.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9445 | 6.9445 | 6.9445 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015323 | 0.015323 | 0.015323 | 0.0 | 0.22 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.072569 | 0.072569 | 0.072569 | 0.0 | 1.03 Other | | 0.03776 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144198 ave 144198 max 144198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144198 Ave neighs/atom = 72.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.563017758936, Press = 0.847640283669108 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 284.75683 -9966.2115 0 -9892.6329 666.95442 27817.544 18000 289.32359 -9963.6037 0 -9888.8451 1251.6489 27811.411 Loop time of 7.81031 on 1 procs for 1000 steps with 2000 atoms Performance: 11.062 ns/day, 2.170 hours/ns, 128.036 timesteps/s 54.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6468 | 7.6468 | 7.6468 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031159 | 0.031159 | 0.031159 | 0.0 | 0.40 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.10739 | 0.10739 | 0.10739 | 0.0 | 1.38 Other | | 0.02498 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144207 ave 144207 max 144207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144207 Ave neighs/atom = 72.1035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.41112466422, Press = 0.368394309493954 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 289.32359 -9963.6037 0 -9888.8451 1251.6489 27811.411 19000 294.62724 -9962.6497 0 -9886.5206 -2484.5214 27878.09 Loop time of 7.81737 on 1 procs for 1000 steps with 2000 atoms Performance: 11.052 ns/day, 2.171 hours/ns, 127.920 timesteps/s 59.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6935 | 7.6935 | 7.6935 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029961 | 0.029961 | 0.029961 | 0.0 | 0.38 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.083551 | 0.083551 | 0.083551 | 0.0 | 1.07 Other | | 0.01035 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144343 ave 144343 max 144343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144343 Ave neighs/atom = 72.1715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.300491465569, Press = -2.31729522639595 Setting up Verlet run ... Unit style : metal Current step : 19000 Time ststep : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 256.87811 -9974.2148 0 -9907.8398 3255.7915 27769.047 20000 257.70309 -9970.1308 0 -9903.5426 -1244.4345 27842.293 Loop time of 6.12679 on 1 procs for 1000 steps with 2000 atoms Performance: 14.102 ns/day, 1.702 hours/ns, 163.218 timesteps/s 73.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0054 | 6.0054 | 6.0054 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016596 | 0.016596 | 0.016596 | 0.0 | 0.27 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.094957 | 0.094957 | 0.094957 | 0.0 | 1.55 Other | | 0.009863 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143974 ave 143974 max 143974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143974 Ave neighs/atom = 71.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.879737046172, Press = -0.967120771836276 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 257.70309 -9970.1308 0 -9903.5426 -1244.4345 27842.293 21000 251.35135 -9972.4604 0 -9907.5135 -357.22268 27831.077 Loop time of 6.85672 on 1 procs for 1000 steps with 2000 atoms Performance: 12.601 ns/day, 1.905 hours/ns, 145.842 timesteps/s 64.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7216 | 6.7216 | 6.7216 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016629 | 0.016629 | 0.016629 | 0.0 | 0.24 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.10882 | 0.10882 | 0.10882 | 0.0 | 1.59 Other | | 0.009636 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143849 ave 143849 max 143849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143849 Ave neighs/atom = 71.9245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.967818803003, Press = 2.24331155937476 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 251.35135 -9972.4604 0 -9907.5135 -357.22268 27831.077 22000 246.99981 -9975.2344 0 -9911.4119 1443.0836 27787.843 Loop time of 7.8329 on 1 procs for 1000 steps with 2000 atoms Performance: 11.030 ns/day, 2.176 hours/ns, 127.667 timesteps/s 54.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6682 | 7.6682 | 7.6682 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02789 | 0.02789 | 0.02789 | 0.0 | 0.36 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.12728 | 0.12728 | 0.12728 | 0.0 | 1.62 Other | | 0.009537 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143759 ave 143759 max 143759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143759 Ave neighs/atom = 71.8795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.92773033898, Press = 1.60040064631278 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 246.99981 -9975.2344 0 -9911.4119 1443.0836 27787.843 23000 258.32927 -9972.9712 0 -9906.2213 -261.1371 27828.607 Loop time of 7.12766 on 1 procs for 1000 steps with 2000 atoms Performance: 12.122 ns/day, 1.980 hours/ns, 140.298 timesteps/s 58.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9866 | 6.9866 | 6.9866 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027893 | 0.027893 | 0.027893 | 0.0 | 0.39 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10398 | 0.10398 | 0.10398 | 0.0 | 1.46 Other | | 0.009189 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144007 ave 144007 max 144007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144007 Ave neighs/atom = 72.0035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.848712716297, Press = 0.465325624034972 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 258.32927 -9972.9712 0 -9906.2213 -261.1371 27828.607 24000 250.08471 -9974.7215 0 -9910.1018 -637.54617 27820.278 Loop time of 6.8911 on 1 procs for 1000 steps with 2000 atoms Performance: 12.538 ns/day, 1.914 hours/ns, 145.115 timesteps/s 58.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.766 | 6.766 | 6.766 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029287 | 0.029287 | 0.029287 | 0.0 | 0.43 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.086903 | 0.086903 | 0.086903 | 0.0 | 1.26 Other | | 0.008856 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143894 ave 143894 max 143894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143894 Ave neighs/atom = 71.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.756031173714, Press = -0.530620607813052 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 250.08471 -9974.7215 0 -9910.1018 -637.54617 27820.278 25000 254.33661 -9972.7732 0 -9907.0549 319.85295 27810.107 Loop time of 4.61639 on 1 procs for 1000 steps with 2000 atoms Performance: 18.716 ns/day, 1.282 hours/ns, 216.619 timesteps/s 87.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5249 | 4.5249 | 4.5249 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 0.32 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.06758 | 0.06758 | 0.06758 | 0.0 | 1.46 Other | | 0.009043 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143730 ave 143730 max 143730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143730 Ave neighs/atom = 71.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.718309743518, Press = -1.67792020341527 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 254.33661 -9972.7732 0 -9907.0549 319.85295 27810.107 26000 257.20378 -9971.5208 0 -9905.0616 51.93448 27822.678 Loop time of 5.01022 on 1 procs for 1000 steps with 2000 atoms Performance: 17.245 ns/day, 1.392 hours/ns, 199.592 timesteps/s 81.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9101 | 4.9101 | 4.9101 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014938 | 0.014938 | 0.014938 | 0.0 | 0.30 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.069278 | 0.069278 | 0.069278 | 0.0 | 1.38 Other | | 0.01586 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143907 ave 143907 max 143907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143907 Ave neighs/atom = 71.9535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.694349843989, Press = -2.31488491228992 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 257.20378 -9971.5208 0 -9905.0616 51.93448 27822.678 27000 250.7657 -9973.6313 0 -9908.8357 3431.9572 27769.393 Loop time of 5.11858 on 1 procs for 1000 steps with 2000 atoms Performance: 16.880 ns/day, 1.422 hours/ns, 195.367 timesteps/s 81.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0325 | 5.0325 | 5.0325 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015417 | 0.015417 | 0.015417 | 0.0 | 0.30 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.061478 | 0.061478 | 0.061478 | 0.0 | 1.20 Other | | 0.009159 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143881 ave 143881 max 143881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143881 Ave neighs/atom = 71.9405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.813622550081, Press = -1.83971622666228 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 250.7657 -9973.6313 0 -9908.8357 3431.9572 27769.393 28000 260.78414 -9972.7835 0 -9905.3992 1074.5765 27800.298 Loop time of 6.26811 on 1 procs for 1000 steps with 2000 atoms Performance: 13.784 ns/day, 1.741 hours/ns, 159.538 timesteps/s 67.5%h 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2953 | 6.2953 | 6.2953 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016297 | 0.016297 | 0.016297 | 0.0 | 0.25 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.092189 | 0.092189 | 0.092189 | 0.0 | 1.43 Other | | 0.02532 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144699 ave 144699 max 144699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144699 Ave neighs/atom = 72.3495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.95033406671, Press = 0.8759027429122 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 312.94637 -9960.6205 0 -9879.758 -497.32673 27855.675 29000 307.66227 -9958.4903 0 -9878.9932 838.67587 27817.782 Loop time of 7.33221 on 1 procs for 1000 steps with 2000 atoms Performance: 11.784 ns/day, 2.037 hours/ns, 136.385 timesteps/s 60.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1656 | 7.1656 | 7.1656 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02888 | 0.02888 | 0.02888 | 0.0 | 0.39 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.12812 | 0.12812 | 0.12812 | 0.0 | 1.75 Other | | 0.009599 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144324 ave 144324 max 144324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144324 Ave neighs/atom = 72.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.087466118822, Press = -0.542495564221926 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 307.66227 -9958.4903 0 -9878.9932 838.67587 27817.782 30000 318.29941 -9959.6806 0 -9877.4349 -1153.2004 27861.149 Loop time of 6.08272 on 1 procs for 1000 steps with 2000 atoms Performance: 14.204 ns/day, 1.690 hours/ns, 164.400 timesteps/s 73.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.979 | 5.979 | 5.979 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017054 | 0.017054 | 0.017054 | 0.0 | 0.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.07673 | 0.07673 | 0.07673 | 0.0 | 1.26 Other | | 0.009886 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144689 ave 144689 max 144689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144689 Ave neighs/atom = 72.3445 Neighbor list builds = 0 Dangerous builds = 0 27835.4030746585 ALL DONE Total wall time: 0:03:17 = 0.432353166613206 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Tepair E_mol TotEng Press Volume 30000 296.87449 -9962.5462 0 -9885.8365 -1868.4496 27858.777 31000 293.93473 -9965.9642 0 -9890.0141 -1020.379 27841.085 Loop time of 6.03689 on 1 procs for 1000 steps with 2000 atoms Performance: 14.312 ns/day, 1.677 hours/ns, 165.648 timesteps/s 68.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9103 | 5.9103 | 5.9103 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031291 | 0.031291 | 0.031291 | 0.0 | 0.52 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.086003 | 0.086003 | 0.086003 | 0.0 | 1.42 Other | | 0.009272 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144302 ave 144302 max 144302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144302 Ave neighs/atom = 72.151 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.548564222055, Press = 2.07747284649382 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 293.93473 -9965.9642 0 -9890.0141 -1020.379 27841.085 32000 309.3656 -9964.7697 0 -9884.8324 493.92627 27826.155 Loop time of 6.23048 on 1 procs for 1000 steps with 2000 atoms Performance: 13.867 ns/day, 1.731 hours/ns, 160.501 timesteps/s 67.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1227 | 6.1227 | 6.1227 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016011 | 0.016011 | 0.016011 | 0.0 | 0.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.078467 | 0.078467 | 0.078467 | 0.0 | 1.26 Other | | 0.01325 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144276 ave 144276 max 144276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144276 Ave neighs/atom = 72.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.603730891755, Press = 2.01653724334287 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 309.3656 -9964.7697 0 -9884.8324 493.92627 27826.155 33000 295.60137 -9963.6376 0 -9887.2568 721.92114 27822.935 Loop time of 4.71371 on 1 procs for 1000 steps with 2000 atoms Performance: 18.330 ns/day, 1.309 hours/ns, 212.147 timesteps/s 86.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6274 | 4.6274 | 4.6274 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01542 | 0.01542 | 0.01542 | 0.0 | 0.33 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.061609 | 0.061609 | 0.061609 | 0.0 | 1.31 Other | | 0.009223 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144324 ave 144324 max 144324 min Histogram: 1 0 0 0 0 0 0 0 0 0 To0 Total # of neighbors = 143678 Ave neighs/atom = 71.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.78990399325, Press = -0.714448783712525 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 255.35118 -9975.4988 0 -9909.5183 50.69898 27814.885 34000 260.53944 -9974.237 0 -9906.916 -1185.9317 27836.675 Loop time of 8.32689 on 1 procs for 1000 steps with 2000 atoms Performance: 10.376 ns/day, 2.313 hours/ns, 120.093 timesteps/s 53.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1155 | 8.1155 | 8.1155 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016581 | 0.016581 | 0.016581 | 0.0 | 0.20 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.1693 | 0.1693 | 0.1693 | 0.0 | 2.03 Other | | 0.02553 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143836 ave 143836 max 143836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143836 Ave neighs/atom = 71.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.763183656318, Press = -0.496641417961621 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 260.53944 -9974.237 0 -9906.916 -1185.9317 27836.675 35000 254.67537 -9974.1517 0 -9908.3459 809.67229 27797.411 Loop time of 9.00422 on 1 procs for 1000 steps with 2000 atoms Performance: 9.596 ns/day, 2.501 hours/ns, 111.059 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8827 | 8.8827 | 8.8827 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016775 | 0.016775 | 0.016775 | 0.0 | 0.19 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.095113 | 0.095113 | 0.095113 | 0.0 | 1.06 Other | | 0.009641 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143565 ave 143565 max 143565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143565 Ave neighs/atom = 71.7825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.781792785003, Press = -0.620187365975142 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 254.67537 -9974.1517 0 -9908.3459 809.67229 27797.411 36000 256.57737 -9973.0263 0 -9906.729 368.24624 27808.152 Loop time of 8.52958 on 1 procs for 1000 steps with 2000 atoms Performance: 10.129 ns/day, 2.369 hours/ns, 117.239 timesteps/s 52.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3231 | 8.3231 | 8.3231 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032058 | 0.032058 | 0.032058 | 0.0 | 0.38 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.14968 | 0.14968 | 0.14968 | 0.0 | 1.75 Other | | 0.02471 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143901 ave 143901 max 143901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143901 Ave neighs/atom = 71.9505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.743926130953, Press = -0.0891654678546589 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 256.57737 -9973.0263 0 -9906.729 368.24624 27808.152 37000 249.73148 -9972.9854 0 -9908.457 2185.9822 27785.712 Loop time of 8.17221 on 1 procs for 1000 steps with 2000 atoms Performance: 10.572 ns/day, 2.270 hours/ns, 122.366 timesteps/s 54.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9975 | 7.9975 | 7.9975 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028971 | 0.028971 | 0.028971 | 0.0 | 0.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.13616 | 0.13616 | 0.13616 | 0.0 | 1.67 Other | | 0.00958 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143960 ave 143960 max 143960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143960 Ave neighs/atom = 71.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.7390176108, Press = 1.61145555681476 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 249.73148 -9972.9854 0 -9908.457 2185.9822 27785.712 38000 242.49684 -9973.0807 0 -9910.4217 -2144.408 27844.373 Loop time of 8.722 on 1 procs for 1000 steps with 2000 atoms Performance: 9.906 ns/day, 2.423 hours/ns, 114.653 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.566 | 8.566 | 8.566 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039943 | 0.039943 | 0.039943 | 0.0 | 0.46 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.09797 | 0.09797 | 0.09797 | 0.0 | 1.12 Other | | 0.01809 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143966 ave 143966 max 143966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143966 Ave neighs/atom = 71.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.725565115387, Press = 0.669536812311258 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 242.49684 -9973.0807 0 -9910.4217 -2144.408 27844.373 39000 258.13283 -9973.977 0 -9907.2777 -157.95247 27820.625 Loop time of 8.64359 on 1 procs for 1000 steps with 2000 atoms Performance: 9.996 ns/day, 2.401 hours/ns, 115.693 timesteps/s 51.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4556 | 8.4556 | 8.4556 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016664 | 0.016664 | 0.016664 | 0.0 | 0.19 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.16172 | 0.16172 | 0.16172 | 0.0 | 1.87 Other | | 0.009541 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143763 ave 143763 max 143763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143763 Ave neighs/atom = 71.8815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.658963406408, Press = 0.390458986930049 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 258.13283 -9973.977 0 -9907.2777 -157.95247 27820.625 40000 249.33178 -9974.2721 0 -9909.847 168.91775 27807.487 Loop time of 8.87796 on 1 procs for 1000 steps with 2000 atoms Performance: 9.732 ns/day, 2.466 hours/ns, 112.639 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6856 | 8.6856 | 8.6856 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02868 | 0.02868 | 0.02868 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12492 | 0.12492 | 0.12492 | 0.0 | 1.41 Other | | 0.03875 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143691 ave 143691 max 143691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143691 Ave neighs/atom = 71.8455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.624002264436, Press = -1.6372975596436 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 249.33178 -9974.2721 0 -9909.847 168.91775 27807.487 41000 256.55599 -9974.5507 0 -9908.2589 496.7153 27808.811 Loop time of 7.65516 on 1 procs for 1000 steps with 2000 atoms Performance: 11.287 ns/day, 2.126 hours/ns, 130.631 timesteps/s 56.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4813 | 7.4813 | 7.4813 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029604 | 0.029604 | 0.029604 | 0.0 | 0.39 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.13474 | 0.13474 | 0.13474 | 0.0 | 1.76 Other | | 0.009495 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143795 ave 143795 max 143795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143795 Ave neighs/atom = 71.8975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.657042405611, Press = -1.64240569773749 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 256.55599 -9974.5507 0 -9908.2589 496.7153 27808.811 42000 257.52008 -9971.1274 0 -9904.5865 534.56961 27803.379 Loop time of 7.48438 on 1 procs for 1000 steps with 2000 atoms Performance: 11.544 ns/day, 2.079 hours/ns, 133.612 timesteps/s 56.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2523 | 7.2523 | 7.2523 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031726 | 0.031726 | 0.031726 | 0.0 | 0.42 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15866 | 0.15866 | 0.15866 | 0.0 | 2.12 Other | | 0.0417 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143818 ave 143818 max 143818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143818 Ave neighs/atom = 71.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.709122243408, Press = -0.482518027497133 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 257.52008 -9971.1274 0 -9904.5865 534.56961 27803.379 43000 249.86337 -9973.0374 0 -9908.475 344.28911 27807.675 Loop time of 6.80795 on 1 procs for 1000 steps with 2000 atoms Performance: 12.691 ns/day, 1.891 hours/ns, 146.887 timesteps/s 63.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6509 | 6.6509 | 6.6509 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015726 | 0.015726 | 0.015726 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1317 | 0.1317 | 0.1317 | 0.0 | 1.93 Other | | 0.0096 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144104 ave 144104 max 144104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144104 Ave neighs/atom = 72.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.773207502795, Press = -1.4879878343206 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 249.86337 -9973.0374 0 -9908.475 344.28911 27807.675 44000 254.84977 -9975.7036 0 -9909.8527 360.61365 27811.779 Loop time of 7.02327 on 1 procs for 1000 steps with 2000 atoms Performance: 12.302 ns/day, 1.951 hours/ns, 142.384 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8494 | 6.8494 | 6.8494 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043669 | 0.043669 | 0.043669 | 0.0 | 0.62 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.09817 | 0.09817 | 0.09817 | 0.0 | 1.40 Other | | 0.03201 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144056 ave 144056 max 144056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144056 Ave neighs/atom = 72.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.808615049903, Press = -0.0387084075115156 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 254.84977 -9975.7036 0 -9909.8527 360.61365 27811.779 45000 248.33653 -9971.6804 0 -9907.5125 1382.9631 27800.076 Loop time of 7.62784 on 1 procs for 1000 steps with 2000 atoms Performance: 11.327 ns/day, 2.119 hours/ns, 131.099 timesteps/s 56.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4826 | 7.4826 | 7.4826 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016047 | 0.016047 | 0.016047 | 0.0 | 0.21 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.11101 | 0.11101 | 0.11101 | 0.0 | 1.46 Other | | 0.01817 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143803 ave 143803 max 143803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143803 Ave neighs/atom = 71.9015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.770438853513, Press = -0.285718474472862 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 248.33653 -9971.6804 0 -9907.5125 1382.9631 27800.076 46000 247.05471 -9973.1242 0 -9909.2875 -291.63859 27818.036 Loop time of 4.84368 on 1 procs for 1000 steps with 2000 atoms Performance: 17.838 ns/day, 1.345 hours/ns, 206.455 timesteps/s 89.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7521 | 4.7521 | 4.7521 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016196 | 0.016196 | 0.016196 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.065144 | 0.065144 | 0.065144 | 0.0 | 1.34 Other | | 0.01026 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143926 ave 143926 max 143926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143926 Ave neighs/atom = 71.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.784991336167, Press = 1.31007903551497 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 247.05471 -9973.1242 0 -9909.2875 -291.63859 27818.036 47000 251.56668 -9972.4645 0 -9907.4619 -1604.8288 27845.493 Loop time of 4.64018 on 1 procs for 1000 steps with 2000 atoms Performance: 18.620 ns/day, 1.289 hours/ns, 215.509 timesteps/s 94.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5391 | 4.5391 | 4.5391 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02627 | 0.02627 | 0.02627 | 0.0 | 0.57 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.064854 | 0.064854 | 0.064854 | 0.0 | 1.40 Other | | 0.009973 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144011 ave 144011 max 144011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144011 Ave neighs/atom = 72.0055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.781589730205, Press = -0.467784552633728 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 251.56668 -9972.4645 0 -9907.4619 -1604.8288 27845.493 48000 250.16445 -9971.4786 0 -9906.8384 -1433.5898 27837.584 Loop time of 4.77126 on 1 procs for 1000 steps with 2000 atoms Performance: 18.108 ns/day, 1.325 hours/ns, 209.588 timesteps/s 91.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6796 | 4.6796 | 4.6796 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016287 | 0.016287 | 0.016287 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.064584 | 0.064584 | 0.064584 | 0.0 | 1.35 Other | | 0.01081 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143803 ave 143803 max 143803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143803 Ave neighs/atom = 71.9015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.76012175605, Press = -0.56682808612282 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 250.16445 -9971.4786 0 -9906.8384 -1433.5898 27837.584 49000 256.5838 -9974.2578 0 -9907.9588 -1120.549 27840.231 Loop time of 4.55825 on 1 procs for 1000 steps with 2000 atoms Performance: 18.955 ns/day, 1.266 hours/ns, 219.383 timesteps/s 96.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4446 | 4.4446 | 4.4446 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016901 | 0.016901 | 0.016901 | 0.0 | 0.37 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.065687 | 0.065687 | 0.065687 | 0.0 | 1.44 Other | | 0.03104 | | | 0.68 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143841 ave 143841 max 143841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143841 Ave neighs/atom = 71.9205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.788743264285, Press = -1.47202125851536 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 256.5838 -9974.2578 0 -9907.9588 -1120.549 27840.231 50000 254.95969 -9972.1438 0 -9906.2645 28.088424 27821.139 Loop time of 4.858 on 1 procs for 1000 steps with 2000 atoms Performance: 17.785 ns/day, 1.349 hours/ns, 205.846 timesteps/s 89.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7404 | 4.7404 | 4.7404 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016006 | 0.016006 | 0.016006 | 0.0 | 0.33 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.091802 | 0.091802 | 0.091802 | 0.0 | 1.89 Other | | 0.009797 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143564 ave 143564 max 143564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143564 Ave neighs/atom = 71.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.855135403384, Press = -0.834566478610249 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 254.95969 -9972.1438 0 -9906.2645 28.088424 27821.139 51000 258.39186 -9973.8235 0 -9907.0574 -1595.2064 27849.245 Loop time of 4.87824 on 1 procs for 1000 steps with 2000 atoms Performance: 17.711 ns/day, 1.355 hours/ns, 204.992 timesteps/s 86.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7833 | 4.7833 | 4.7833 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015647 | 0.015647 | 0.015647 | 0.0 | 0.32 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.069854 | 0.069854 | 0.069854 | 0.0 | 1.43 Other | | 0.009418 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144002 ave 144002 max 144002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144002 Ave neighs/atom = 72.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.889919051785, Press = -1.41529670091407 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 258.39186 -9973.8235 0 -9907.0574 -1595.2064 27849.245 52000 258.8571 -9975.0572 0 -9908.1709 2401.3753 27784.549 Loop time of 5.49087 on 1 procs for 1000 steps with 2000 atoms Performance: 15.735 ns/day, 1.525 hours/ns, 182.121 timesteps/s 73.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3914 | 5.3914 | 5.3914 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015087 | 0.015087 | 0.015087 | 0.0 | 0.27 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.075162 | 0.075162 | 0.075162 | 0.0 | 1.37 Other | | 0.009225 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143672 ave 143672 max 143672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143672 Ave neighs/atom = 71.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.894989319033, Press = -0.810399652564867 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 258.8571 -9975.0572 0 -9908.1709 2401.3753 27784.549 53000 248.96011 -9973.5398 0 -9909.2107 -511.81801 27823.144 Loop time of 6.73223 on 1 procs for 1000 steps with 2000 atoms Performance: 12.834 ns/day, 1.870 hours/ns, 148.539 timesteps/s 60.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6178 | 6.6178 | 6.6178 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014911 | 0.014911 | 0.014911 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.090295 | 0.090295 | 0.090295 | 0.0 | 1.34 Other | | 0.009145 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143925 ave 143925 max 143925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143925 Ave neighs/atom = 71.9625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.891284998174, Press = -0.793525743608161 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 248.96011 -9973.5398 0 -9909.2107 -511.81801 27823.144 54000 256.03625 -9971.9833 0 -9905.8258 -961.20401 27832.205 Loop time of 7.08574 on 1 procs for 1000 steps with 2000 atoms Performance: 12.194 ns/day, 1.968 hours/ns, 141.129 timesteps/s 58.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9367 | 6.9367 | 6.9367 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015199 | 0.015199 | 0.015199 | 0.0 | 0.21 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.096122 | 0.096122 | 0.096122 | 0.0 | 1.36 Other | | 0.03767 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143681 ave 143681 max 143681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143681 Ave neighs/atom = 71.8405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.849753395321, Press = -1.15372753429827 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 256.03625 -9971.9833 0 -9905.8258 -961.20401 27832.205 55000 251.0262 -9973.9701 0 -9909.1072 309.96976 27812.152 Loop time of 7.18442 on 1 procs for 1000 steps with 2000 atoms Performance: 12.026 ns/day, 1.996 hours/ns, 139.190 timesteps/s 58.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0658 | 7.0658 | 7.0658 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015818 | 0.015818 | 0.015818 | 0.0 | 0.22 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.093575 | 0.093575 | 0.093575 | 0.0 | 1.30 Other | | 0.009254 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143778 ave 143778 max 143778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143778 Ave neighs/atom = 71.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.863702698788, Press = -0.868115174047326 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 251.0262 -9973.9701 0 -9909.1072 309.96976 27812.152 56000 255.80209 -9973.6813 0 -9907.5843 -1845.8551 27847.758 Loop time of 5.76885 on 1 procs for 1000 steps with 2000 atoms Performance: 14.977 ns/day, 1.602 hours/ns, 173.345 timesteps/s 70.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6018 | 5.6018 | 5.6018 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050936 | 0.050936 | 0.050936 | 0.0 | 0.88 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.10703 | 0.10703 | 0.10703 | 0.0 | 1.86 Other | | 0.009102 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143743 ave 143743 max 143743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143743 Ave neighs/atom = 71.8715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.860351819612, Press = -0.24445761179134 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 255.80209 -9973.6813 0 -9907.5843 -1845.8551 27847.758 57000 250.94858 -9974.6389 0 -9909.7961 719.6191 27803.417 Loop time of 6.96034 on 1 procs for 1000 steps with 2000 atoms Performance: 12.413 ns/day, 1.933 hours/ns, 143.671 timesteps/s 60.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8467 | 6.8467 | 6.8467 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015823 | 0.015823 | 0.015823 | 0.0 | 0.23 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.08848 | 0.08848 | 0.08848 | 0.0 | 1.27 Other | | 0.009366 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143561 ave 143561 max 143561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143561 Ave neighs/atom = 71.7805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.865449359277, Press = -0.71647112016444 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 250.94858 -9974.6389 0 -9909.7961 719.6191 27803.417 58000 248.31079 -9971.7443 0 -9907.583 1819.8282 27791.657 Loop time of 7.40877 on 1 procs for 1000 steps with 2000 atoms Performance: 11.662 ns/day, 2.058 hours/ns, 134.975 timesteps/s 58.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1536 | 7.1536 | 7.1536 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041429 | 0.041429 | 0.041429 | 0.0 | 0.56 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.16352 | 0.16352 | 0.16352 | 0.0 | 2.21 Other | | 0.05021 | | | 0.68 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143848 ave 143848 max 143848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143848 Ave neighs/atom = 71.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.893864024913, Press = -1.00238283003065 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 248.31079 -9971.7443 0 -9907.583 1819.8282 27791.657 59000 257.8801 -9972.7504 0 -9906.1165 688.06019 27794 Loop time of 7.3086 on 1 procs for 1000 steps with 2000 atoms Performance: 11.822 ns/day, 2.030 hours/ns, 136.825 timesteps/s 57.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1652 | 7.1652 | 7.1652 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028013 | 0.028013 | 0.028013 | 0.0 | 0.38 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.08612 | 0.08612 | 0.08612 | 0.0 | 1.18 Other | | 0.02925 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143999 ave 143999 max 143999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143999 Ave neighs/atom = 71.9995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.921151985933, Press = 0.112269164041261 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 257.8801 -9972.7504 0 -9906.1165 688.06019 27794 60000 255.18647 -9974.9601 0 -9909.0222 -990.14634 27832.941 Loop time of 6.1322 on 1 procs for 1000 steps with 2000 atoms Performance: 14.090 ns/day, 1.703 hours/ns, 163.074 timesteps/s 70.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0143 | 6.0143 | 6.0143 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016316 | 0.016316 | 0.016316 | 0.0 | 0.27 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.09204 | 0.09204 | 0.09204 | 0.0 | 1.50 Other | | 0.0095 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144160 ave 144160 max 144160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144160 Ave neighs/atom = 72.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.935501497395, Press = -0.419632676897414 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 255.18647 -9974.9601 0 -9909.0222 -990.14634 27832.941 61000 252.51288 -9972.2917 0 -9907.0447 -1063.0237 27842.047 Loop time of 5.1712 on 1 procs for 1000 steps with 2000 atoms Performance: 16.708 ns/day, 1.436 hours/ns, 193.379 timesteps/s 78.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0706 | 5.0706 | 5.0706 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052304 | 0.052304 | 0.052304 | 0.0 | 0.70 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11856 | 0.11856 | 0.11856 | 0.0 | 1.59 Other | | 0.00856 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144817 ave 144817 max 144817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144817 Ave neighs/atom = 72.4085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.676408794432, Press = 0.218680761156466 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 339.04865 -9955.6944 0 -9868.0873 -2506.5061 27883.82 62000 321.57015 -9955.7387 0 -9872.6478 970.78191 27833.145 Loop time of 6.81206 on 1 procs for 1000 steps with 2000 atoms Performance: 12.683 ns/day, 1.892 hours/ns, 146.798 timesteps/s 61.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6669 | 6.6669 | 6.6669 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035247 | 0.035247 | 0.035247 | 0.0 | 0.52 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.096842 | 0.096842 | 0.096842 | 0.0 | 1.42 Other | | 0.01307 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144225 ave 144225 max 144225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144225 Ave neighs/atom = 72.1125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.676750680465, Press = -1.0282733378226 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 321.57015 -9955.7387 0 -9872.6478 970.78191 27833.145 63000 336.25425 -9956.0069 0 -9869.1218 229.80008 27842.91 Loop time of 6.79287 on 1 procs for 1000 steps with 2000 atoms Performance: 12.719 ns/day, 1.887 hours/ns, 147.213 timesteps/s 59.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6204 | 6.6204 | 6.6204 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036025 | 0.036025 | 0.036025 | 0.0 | 0.53 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1138 | 0.1138 | 0.1138 | 0.0 | 1.68 Other | | 0.02262 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144558 ave 144558 max 144558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144558 Ave neighs/atom = 72.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.665792215534, Press = -1.24317140523032 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 336.25425 -9956.0069 0 -9869.1218 229.80008 27842.91 64000 334.49779 -9956.6544 0 -9870.2232 635.38291 27834.372 Loop time of 6.63735 on 1 procs for 1000 steps with 2000 atoms Performance: 13.017 ns/day, 1.844 hours/ns, 150.662 timesteps/s 62.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5409 | 6.5409 | 6.5409 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015525 | 0.015525 | 0.015525 | 0.0 | 0.23 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.06017 | 0.06017 | 0.06017 | 0.0 | 0.91 Other | | 0.02077 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144603 ave 144603 max 144603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144603 Ave neighs/atom = 72.3015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.651941638002, Press = -1.36844226956525 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 334.49779 -9956.6544 0 -9870.2232 635.38291 27834.372 65000 333.81758 -9955.3503 0 -9869.0948 -499.91964 27855.646 Loop time of 6.91015 on 1 procs for 1000 steps with 2000 atoms Performance: 12.503 ns/day, 1.919 hours/ns, 144.715 timesteps/s 64.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.74 | 6.74 | 6.74 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045382 | 0.045382 | 0.045382 | 0.0 | 0.66 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.099166 | 0.099166 | 0.099166 | 0.0 | 1.44 Other | | 0.02554 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144433 ave 144433 max 144433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144433 Ave neighs/atom = 72.2165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.678051341192, Press = -0.439097401654103 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 333.81758 -9955.3503 0 -9869.0948 -499.91964 27855.646 66000 337.18886 -9954.0058 0 -9866.8792 -348.2832 27846.215 Loop time of 5.51844 on 1 procs for 1000 steps with 2000 atoms Performance: 15.657 ns/day, 1.533 hours/ns, 181.211 timesteps/s 76.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4326 | 5.4326 | 5.4326 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015636 | 0.015636 | 0.015636 | 0.0 | 0.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.061593 | 0.061593 | 0.061593 | 0.0 | 1.12 Other | | 0.008618 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144519 ave 144519 max 144519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144519 Ave neighs/atom = 72.2595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.688983849468, Press = -1.29117840689075 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 337.18886 -9954.0058 0 -9866.8792 -348.2832 27846.215 67000 334.26699 -9956.5357 0 -9870.1642 267.83061 27846.662 Loop time of 6.81937 on 1 procs for 1000 steps with 2000 atoms Performance: 12.670 ns/day, 1.894 hours/ns, 146.641 timesteps/s 64.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6859 | 6.6859 | 6.6859 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01656 | 0.01656 | 0.01656 | 0.0 | 0.24 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.092431 | 0.092431 | 0.092431 | 0.0 | 1.36 Other | | 0.02452 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144621 ave 144621 max 144621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144621 Ave neighs/atom = 72.3105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.748106370562, Press = -0.777934520498042 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 334.26699 -9956.5357 0 -9870.1642 267.83061 27846.662 68000 334.62924 -9953.9299 0 -9867.4647 -129.08414 27846.141 Loop time of 5.89186 on 1 procs for 1000 steps with 2000 atoms Performance: 14.664 ns/day, 1.637 hours/ns, 169.726 timesteps/s 77.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7828 | 5.7828 | 5.7828 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016802 | 0.016802 | 0.016802 | 0.0 | 0.29 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.083008 | 0.083008 | 0.083008 | 0.0 | 1.41 Other | | 0.009281 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144527 ave 144527 max 144527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144527 Ave neighs/atom = 72.2635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.747779994791, Press = -0.716354584435829 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 334.62924 -9953.9299 0 -9867.4647 -129.08414 27846.141 69000 331.35649 -9956.3478 0 -9870.7282 123.61193 27849.036 Loop time of 6.65499 on 1 procs for 1000 steps with 2000 atoms Performance: 12.983 ns/day, 1.849 hours/ns, 150.263 timesteps/s 65.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5378 | 6.5378 | 6.5378 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016217 | 0.016217 | 0.016217 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.076419 | 0.076419 | 0.076419 | 0.0 | 1.15 Other | | 0.02453 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144825 ave 144825 max 144825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144825 Ave neighs/atom = 72.4125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.765925345719, Press = -1.14046592828988 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 331.35649 -9956.3478 0 -9870.7282 123.61193 27849.036 70000 336.23636 -9956.7118 0 -9869.8314 -569.7555 27855.317 Loop time of 5.56427 on 1 procs for 1000 steps with 2000 atoms Performance: 15.528 ns/day, 1.546 hours/ns, 179.718 timesteps/s 72.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4725 | 5.4725 | 5.4725 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014679 | 0.014679 | 0.014679 | 0.0 | 0.26 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.068871 | 0.068871 | 0.068871 | 0.0 | 1.24 Other | | 0.008239 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144481 ave 144481 max 144481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144481 Ave neighs/atom = 72.2405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.739204412431, Press = -1.1538536786901 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 336.23636 -9956.7118 0 -9869.8314 -569.7555 27855.317 71000 326.37316 -9955.8694 0 -9871.5375 830.29462 27824.345 Loop time of 5.42872 on 1 procs for 1000 steps with 2000 atoms Performance: 15.915 ns/day, 1.508 hours/ns, 184.206 timesteps/s 76.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3315 | 5.3315 | 5.3315 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015278 | 0.015278 | 0.015278 | 0.0 | 0.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.073344 | 0.073344 | 0.073344 | 0.0 | 1.35 Other | | 0.008541 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144632 ave 144632 max 144632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144632 Ave neighs/atom = 72.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.733234490668, Press = -1.32727374156808 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 326.37316 -9955.8694 0 -9871.5375 830.29462 27824.345 72000 344.44715 -9955.6077 0 -9866.6056 1801.0163 27820.602 Loop time of 5.86007 on 1 procs for 1000 steps with 2000 atoms Performance: 14.744 ns/day, 1.628 hours/ns, 170.646 timesteps/s 71.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7223 | 5.7223 | 5.7223 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015423 | 0.015423 | 0.015423 | 0.0 | 0.26 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.097252 | 0.097252 | 0.097252 | 0.0 | 1.66 Other | | 0.02513 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144716 ave 144716 max 144716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144716 Ave neighs/atom = 72.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.73445909056, Press = -0.263811456926991 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 344.44715 -9955.6077 0 -9866.6056 1801.0163 27820.602 73000 329.8796 -9956.5406 0 -9871.3027 -3672.6126 27891.971 Loop time of 6.30317 on 1 procs for 1000 steps with 2000 atoms Performance: 13.707 ns/day, 1.751 hours/ns, 158.650 timesteps/s 69.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1814 | 6.1814 | 6.1814 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020238 | 0.020238 | 0.020238 | 0.0 | 0.32 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.080345 | 0.080345 | 0.080345 | 0.0 | 1.27 Other | | 0.02118 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144827 ave 144827 max 144827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144827 Ave neighs/atom = 72.4135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.748109597329, Press = -0.306979744512885 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 329.8796 -9956.5406 0 -9871.3027 -3672.6126 27891.971 74000 347.65844 -9955.6484 0 -9865.8166 -2502.2045 27879.999 Loop time of 7.21207 on 1 procs for 1000 steps with 2000 atoms Performance: 11.980 ns/day, 2.003 hours/ns, 138.656 timesteps/s 64.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0265 | 7.0265 | 7.0265 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033433 | 0.033433 | 0.033433 | 0.0 | 0.46 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14269 | 0.14269 | 0.14269 | 0.0 | 1.98 Other | | 0.009442 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144137 ave 144137 max 144137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144137 Ave neighs/atom = 72.0685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.760669033108, Press = -1.8190927934803 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 347.65844 -9955.6484 0 -9865.8166 -2502.2045 27879.999 75000 328.99414 -9956.7795 0 -9871.7704 1851.1473 27806.536 Loop time of 5.18337 on 1 procs for 1000 steps with 2000 atoms Performance: 16.669 ns/day, 1.440 hours/ns, 192.925 timesteps/s 78.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0992 | 5.0992 | 5.0992 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015221 | 0.015221 | 0.015221 | 0.0 | 0.29 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.06032 | 0.06032 | 0.06032 | 0.0 | 1.16 Other | | 0.008637 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144484 ave 144484 max 144484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144484 Ave neighs/atom = 72.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.785408904378, Press = -1.59110419156004 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 328.99414 -9956.7795 0 -9871.7704 1851.1473 27806.536 76000 334.82515 -9957.3215 0 -9870.8057 -265.42544 27844.8 Loop time of 6.94093 on 1 procs for 1000 steps with 2000 atoms Performance: 12.448 ns/day, 1.928 hours/ns, 144.073 timesteps/s 62.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7672 | 6.7672 | 6.7672 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016341 | 0.016341 | 0.016341 | 0.0 | 0.24 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.14845 | 0.14845 | 0.14845 | 0.0 | 2.14 Other | | 0.00892 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144763 ave 144763 max 144763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144763 Ave neighs/atom = 72.3815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.771070156262, Press = -0.291700278961013 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 334.82515 -9957.3215 0 -9870.8057 -265.42544 27844.8 77000 331.69927 -9956.5032 0 -9870.7951 -2714.3215 27876.429 Loop time of 5.37485 on 1 procs for 1000 steps with 2000 atoms Performance: 16.075 ns/day, 1.493 hours/ns, 186.052 timesteps/s 83.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2656 | 5.2656 | 5.2656 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016801 | 0.016801 | 0.016801 | 0.0 | 0.31 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.083189 | 0.083189 | 0.083189 | 0.0 | 1.55 Other | | 0.009272 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144579 ave 144579 max 144579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144579 Ave neighs/atom = 72.2895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.707470710765, Press = -1.61556591552894 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 331.69927 -9956.5032 0 -9870.7951 -2714.3215 27876.429 78000 329.58571 -9956.6751 0 -9871.5131 40.187811 27838.562 Loop time of 5.82502 on 1 procs for 1000 steps with 2000 atoms Performance: 14.833 ns/day, 1.618 hours/ns, 171.673 timesteps/s 76.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7089 | 5.7089 | 5.7089 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040802 | 0.040802 | 0.040802 | 0.0 | 0.70 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.066351 | 0.066351 | 0.066351 | 0.0 | 1.14 Other | | 0.008908 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144346 ave 144346 max 144346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144346 Ave neighs/atom = 72.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.708944218483, Press = -0.923011138006302 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 329.58571 -9956.6751 0 -9871.5131 40.187811 27838.562 79000 339.34083 -9955.3987 0 -9867.7161 28.814869 27849.425 Loop time of 5.79061 on 1 procs for 1000 steps with 2000 atoms Performance: 14.921 ns/day, 1.609 hours/ns, 172.693 timesteps/s 76.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.671 | 5.671 | 5.671 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016489 | 0.016489 | 0.016489 | 0.0 | 0.28 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.093887 | 0.093887 | 0.093887 | 0.0 | 1.62 Other | | 0.009172 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144521 ave 144521 max 144521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144521 Ave neighs/atom = 72.2605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.749256954046, Press = -0.704176023561795 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 339.34083 -9955.3987 0 -9867.7161 28.814869 27849.425 80000 331.28364 -9955.4295 0 -9869.8288 -1322.6914 27870.141 Loop time of 5.96039 on 1 procs for 1000 steps with 2000 atoms Performance: 14.496 ns/day, 1.656 hours/ns, 167.774 timesteps/s 69.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8449 | 5.8449 | 5.8449 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027515 | 0.027515 | 0.027515 | 0.0 | 0.46 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.079492 | 0.079492 | 0.079492 | 0.0 | 1.33 Other | | 0.008431 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144570 ave 144570 max 144570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144570 Ave neighs/atom = 72.285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.745119502466, Press = -2.13731114569811 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 331.28364 -9955.4295 0 -9869.8288 -1322.6914 27870.141 81000 321.18709 -9959.1965 0 -9876.2047 3727.156 27771.403 Loop time of 5.73323 on 1 procs for 1000 steps with 2000 atoms Performance: 15.070 ns/day, 1.593 hours/ns, 174.422 timesteps/s 78.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6283 | 5.6283 | 5.6283 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01678 | 0.01678 | 0.01678 | 0.0 | 0.29 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.078883 | 0.078883 | 0.078883 | 0.0 | 1.38 Other | | 0.009225 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144416 ave 144416 max 144416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144416 Ave neighs/atom = 72.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.725059372399, Press = -0.534811858146789 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 321.18709 -9959.1965 0 -9876.2047 3727.156 27771.403 82000 331.96679 -9955.4112 0 -9869.634 -1504.3804 27867.199 Loop time of 6.75942 on 1 procs for 1000 steps with 2000 atoms Performance: 12.782 ns/day, 1.878 hours/ns, 147.942 timesteps/s 63.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5745 | 6.5745 | 6.5745 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032679 | 0.032679 | 0.032679 | 0.0 | 0.48 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.13112 | 0.13112 | 0.13112 | 0.0 | 1.94 Other | | 0.02111 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144867 ave 144867 max 144867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144867 Ave neighs/atom = 72.4335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.67896667195, Press = 0.0790378869052236 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 331.96679 -9955.4112 0 -9869.634 -1504.3804 27867.199 83000 320.54297 -9956.8685 0 -9874.043 -1943.852 27865.368 Loop time of 7.28342 on 1 procs for 1000 steps with 2000 atoms Performance: 11.863 ns/day, 2.023 hours/ns, 137.298 timesteps/s 61.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0634 | 7.0634 | 7.0634 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060019 | 0.060019 | 0.060019 | 0.0 | 0.82 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.15082 | 0.15082 | 0.15082 | 0.0 | 2.07 Other | | 0.009182 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144504 ave 144504 max 144504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144504 Ave neighs/atom = 72.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.635773374581, Press = -0.981185817176357 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 320.54297 -9956.8685 0 -9874.043 -1943.852 27865.368 84000 326.93044 -9955.8521 0 -9871.3762 1510.1631 27811.607 Loop time of 6.03923 on 1 procs for 1000 steps with 2000 atoms Performance: 14.306 ns/day, 1.678 hours/ns, 165.584 timesteps/s 70.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9139 | 5.9139 | 5.9139 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015596 | 0.015596 | 0.015596 | 0.0 | 0.26 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.07762 | 0.07762 | 0.07762 | 0.0 | 1.29 Other | | 0.03215 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144563 ave 144563 max 144563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144563 Ave neighs/atom = 72.2815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.623085600718, Press = -0.97146334540547 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 326.93044 -9955.8521 0 -9871.3762 1510.1631 27811.607 85000 342.85402 -9958.1296 0 -9869.5392 999.85627 27829.627 Loop time of 5.58447 on 1 procs for 1000 steps with 2000 atoms Performance: 15.471 ns/day, 1.551 hours/ns, 179.068 timesteps/s 83.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4758 | 5.4758 | 5.4758 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017424 | 0.017424 | 0.017424 | 0.0 | 0.31 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.081889 | 0.081889 | 0.081889 | 0.0 | 1.47 Other | | 0.009297 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144724 ave 144724 max 144724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144724 Ave neighs/atom = 72.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.598700031267, Press = -0.993198054241725 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 342.85402 -9958.1296 0 -9869.5392 999.85627 27829.627 86000 341.05189 -9957.0478 0 -9868.923 311.69491 27836.836 Loop time of 4.87997 on 1 procs for 1000 steps with 2000 atoms Performance: 17.705 ns/day, 1.356 hours/ns, 204.919 timesteps/s 87.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.793 | 4.793 | 4.793 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015738 | 0.015738 | 0.015738 | 0.0 | 0.32 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.062462 | 0.062462 | 0.062462 | 0.0 | 1.28 Other | | 0.008786 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144482 ave 144482 max 144482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144482 Ave neighs/atom = 72.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.590205188333, Press = -1.4507141260557 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 341.05189 -9957.0478 0 -9868.923 311.69491 27836.836 87000 324.2403 -9955.3646 0 -9871.5838 183.14621 27830.859 Loop time of 4.85213 on 1 procs for 1000 steps with 2000 atoms Performance: 17.807 ns/day, 1.348 hours/ns, 206.095 timesteps/s 86.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.762 | 4.762 | 4.762 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01532 | 0.01532 | 0.01532 | 0.0 | 0.32 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.066129 | 0.066129 | 0.066129 | 0.0 | 1.36 Other | | 0.008664 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144591 ave 144591 max 144591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144591 Ave neighs/atom = 72.2955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.577559301894, Press = -0.264913712236943 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 324.2403 -9955.3646 0 -9871.5838 183.14621 27830.859 88000 335.46351 -9956.4795 0 -9869.7988 2115.3387 27815.683 Loop time of 5.84703 on 1 procs for 1000 steps with 2000 atoms Performance: 14.777 ns/day, 1.624 hours/ns, 171.027 timesteps/s 71.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7458 | 5.7458 | 5.7458 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015403 | 0.015403 | 0.015403 | 0.0 | 0.26 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.076686 | 0.076686 | 0.076686 | 0.0 | 1.31 Other | | 0.009168 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144830 ave 144830 max 144830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144830 Ave neighs/atom = 72.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.575905458906, Press = -0.198965722279354 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 335.46351 -9956.4795 0 -9869.7988 2115.3387 27815.683 89000 316.76911 -9955.4238 0 -9873.5735 -1926.7036 27866.021 Loop time of 4.67616 on 1 procs for 1000 steps with 2000 atoms Performance: 18.477 ns/day, 1.299 hours/ns, 213.850 timesteps/s 85.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5798 | 4.5798 | 4.5798 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014437 | 0.014437 | 0.014437 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.073746 | 0.073746 | 0.073746 | 0.0 | 1.58 Other | | 0.008166 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144603 ave 144603 max 144603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144603 Ave neighs/atom = 72.3015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.52445703711, Press = -0.388029962561746 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 316.76911 -9955.4238 0 -9873.5735 -1926.7036 27866.021 90000 329.23136 -9957.429 0 -9872.3586 169.39846 27842.692 Loop time of 5.19665 on 1 procs for 1000 steps with 2000 atoms Performance: 16.626 ns/day, 1.444 hours/ns, 192.432 timesteps/s 85.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.088 | 5.088 | 5.088 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01654 | 0.01654 | 0.01654 | 0.0 | 0.32 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.082959 | 0.082959 | 0.082959 | 0.0 | 1.60 Other | | 0.009107 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144392 ave 144392 max 144392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144392 Ave neighs/atom = 72.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.51403013598, Press = -1.79102066935671 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 329.23136 -9957.429 0 -9872.3586 169.39846 27842.692 91000 331.35084 -9954.8146 0 -9869.1965 -334.46343 27832.191 Loop time of 5.25869 on 1 procs for 1000 steps with 2000 atoms Performance: 16.430 ns/day, 1.461 hours/ns, 190.161 timesteps/s 85.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1384 | 5.1384 | 5.1384 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016375 | 0.016375 | 0.016375 | 0.0 | 0.31 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.094606 | 0.094606 | 0.094606 | 0.0 | 1.80 Other | | 0.009253 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144495 ave 144495 max 144495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144495 Ave neighs/atom = 72.2475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.525739724817, Press = -1.03068592339392 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 331.35084 -9954.8146 0 -9869.1965 -334.46343 27832.191 92000 346.11065 -9956.2162 0 -9866.7843 -192.17062 27844.22 Loop time of 5.05529 on 1 procs for 1000 steps with 2000 atoms Performance: 17.091 ns/day, 1.404 hours/ns, 197.813 timesteps/s 86.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9493 | 4.9493 | 4.9493 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016189 | 0.016189 | 0.016189 | 0.0 | 0.32 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.08064 | 0.08064 | 0.08064 | 0.0 | 1.60 Other | | 0.009138 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144572 ave 144572 max 144572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144572 Ave neighs/atom = 72.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.539139814182, Press = -0.196610497802529 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 346.11065 -9956.2162 0 -9866.7843 -192.17062 27844.22 93000 331.81691 -9957.0047 0 -9871.2662 -223.53185 27849.799 Loop time of 5.49058 on 1 procs for 1000 steps with 2000 atoms Performance: 15.736 ns/day, 1.525 hours/ns, 182.130 timesteps/s 80.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3661 | 5.3661 | 5.3661 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016481 | 0.016481 | 0.016481 | 0.0 | 0.30 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.086073 | 0.086073 | 0.086073 | 0.0 | 1.57 Other | | 0.02189 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144469 ave 144469 max 144469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144469 Ave neighs/atom = 72.2345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.56505360953, Press = -1.02724374740716 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 331.81691 -9957.0047 0 -9871.2662 -223.53185 27849.799 94000 329.21141 -9954.5783 0 -9869.513 -1922.814 27868.91 Loop time of 5.91244 on 1 procs for 1000 steps with 2000 atoms Performance: 14.613 ns/day, 1.642 hours/ns, 169.135 timesteps/s 74.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8055 | 5.8055 | 5.8055 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01703 | 0.01703 | 0.01703 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.080614 | 0.080614 | 0.080614 | 0.0 | 1.36 Other | | 0.009258 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144527 ave 144527 max 144527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144527 Ave neighs/atom = 72.2635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.578035638427, Press = -2.03227261336392 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 329.21141 -9954.5783 0 -9869.513 -1922.814 27868.91 95000 339.94603 -9956.1856 0 -9868.3466 1376.8137 27813.611 Loop time of 4.86257 on 1 procs for 1000 steps with 2000 atoms Performance: 17.768 ns/day, 1.351 hours/ns, 205.652 timesteps/s 91.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7332 | 4.7332 | 4.7332 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035127 | 0.035127 | 0.035127 | 0.0 | 0.72 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.066365 | 0.066365 | 0.066365 | 0.0 | 1.36 Other | | 0.02788 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144565 ave 144565 max 144565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144565 Ave neighs/atom = 72.2825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.576418158744, Press = -0.614034537796695 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 339.94603 -9956.1856 0 -9868.3466 1376.8137 27813.611 96000 326.92425 -9959.4274 0 -9874.9531 61.041238 27844.538 Loop time of 4.44971 on 1 procs for 1000 steps with 2000 atoms Performance: 19.417 ns/day, 1.236 hours/ns, 224.734 timesteps/s 94.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3634 | 4.3634 | 4.3634 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01549 | 0.01549 | 0.01549 | 0.0 | 0.35 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.062067 | 0.062067 | 0.062067 | 0.0 | 1.39 Other | | 0.008767 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144873 ave 144873 max 144873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144873 Ave neighs/atom = 72.4365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.561463931685, Press = -0.154810590205297 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 326.92425 -9959.4274 0 -9874.9531 61.041238 27844.538 97000 335.16344 -9955.9735 0 -9869.3703 -1737.3155 27870.17 Loop time of 4.61181 on 1 procs for 1000 steps with 2000 atoms Performance: 18.735 ns/day, 1.281 hours/ns, 216.835 timesteps/s 87.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5137 | 4.5137 | 4.5137 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014692 | 0.014692 | 0.014692 | 0.0 | 0.32 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.058697 | 0.058697 | 0.058697 | 0.0 | 1.27 Other | | 0.02467 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144401 ave 144401 max 144401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144401 Ave neighs/atom = 72.2005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.533471659538, Press = -0.612026400342246 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 335.16344 -9955.9735 0 -9869.3703 -1737.3155 27870.17 98000 324.24236 -9954.5851 0 -9870.8038 1335.5349 27823.583 Loop time of 4.02225 on 1 procs for 1000 steps with 2000 atoms Performance: 21.481 ns/day, 1.117 hours/ns, 248.617 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9402 | 3.9402 | 3.9402 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014637 | 0.014637 | 0.014637 | 0.0 | 0.36 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.058711 | 0.058711 | 0.058711 | 0.0 | 1.46 Other | | 0.00871 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144372 ave 144372 max 144372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144372 Ave neighs/atom = 72.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.499356991629, Press = -0.764989987189519 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 324.24236 -9954.5851 0 -9870.8038 1335.5349 27823.583 99000 331.93624 -9954.9531 0 -9869.1838 975.67457 27832.031 Loop time of 3.97415 on 1 procs for 1000 steps with 2000 atoms Performance: 21.740 ns/day, 1.104 hours/ns, 251.626 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8934 | 3.8934 | 3.8934 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014306 | 0.014306 | 0.014306 | 0.0 | 0.36 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.057672 | 0.057672 | 0.057672 | 0.0 | 1.45 Other | | 0.008768 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144724 ave 144724 max 144724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144724 Ave neighs/atom = 72.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.501335629754, Press = 0.286588713557456 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 331.93624 -9954.9531 0 -9869.1838 975.67457 27832.031 100000 328.26925 -9955.3935 0 -9870.5717 -1168.6054 27865.205 Loop time of 4.06202 on 1 procs for 1000 steps with 2000 atoms Performance: 21.270 ns/day, 1.128 hours/ns, 246.183 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9785 | 3.9785 | 3.9785 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014831 | 0.014831 | 0.014831 | 0.0 | 0.37 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.059526 | 0.059526 | 0.059526 | 0.0 | 1.47 Other | | 0.009106 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144711 ave 144711 max 144711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144711 Ave neighs/atom = 72.3555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.478689973701, Press = -0.853091039237407 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 328.26925 -9955.3935 0 -9870.5717 -1168.6054 27865.205 101000 330.9179 -9954.3952 0 -9868.889 2914.4862 27806.736 Loop time of 4.04205 on 1 procs for 1000 steps with 2000 atoms Performance: 21.375 ns/day, 1.123 hours/ns, 247.399 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9601 | 3.9601 | 3.9601 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014566 | 0.014566 | 0.014566 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.05859 | 0.05859 | 0.05859 | 0.0 | 1.45 Other | | 0.008759 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144548 ave 144548 max 144548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144548 Ave neighs/atom = 72.274 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.48082821483, Press = -0.600340699886425 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 330.9179 -9954.3952 0 -9868.889 2914.4862 27806.736 102000 331.85799 -9955.8544 0 -9870.1053 -1323.6194 27869.549 Loop time of 4.08557 on 1 procs for 1000 steps with 2000 atoms Performance: 21.148 ns/day, 1.135 hours/ns, 244.764 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0023 | 4.0023 | 4.0023 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014863 | 0.014863 | 0.014863 | 0.0 | 0.36 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.059813 | 0.059813 | 0.059813 | 0.0 | 1.46 Other | | 0.008559 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144856 ave 144856 max 144856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144856 Ave neighs/atom = 72.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.473195390256, Press = -0.624062672746234 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 331.85799 -9955.8544 0 -9870.1053 -1323.6194 27869.549 103000 336.83173 -9956.3772 0 -9869.3429 2376.8507 27805.411 Loop time of 4.06583 on 1 procs for 1000 steps with 2000 atoms Performance: 21.250 ns/day, 1.129 hours/ns, 245.952 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9825 | 3.9825 | 3.9825 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014872 | 0.014872 | 0.014872 | 0.0 | 0.37 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.059897 | 0.059897 | 0.059897 | 0.0 | 1.47 Other | | 0.008536 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144388 ave 144388 max 144388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144388 Ave neighs/atom = 72.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.466502536484, Press = -1.20977229269783 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 336.83173 -9956.3772 0 -9869.3429 2376.8507 27805.411 104000 320.65721 -9954.9715 0 -9872.1166 1400.4797 27810.065 Loop time of 4.04944 on 1 procs for 1000 steps with 2000 atoms Performance: 21.336 ns/day, 1.125 hours/ns, 246.948 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9673 | 3.9673 | 3.9673 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01461 | 0.01461 | 0.01461 | 0.0 | 0.36 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.058968 | 0.058968 | 0.058968 | 0.0 | 1.46 Other | | 0.00855 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144741 ave 144741 max 144741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144741 Ave neighs/atom = 72.3705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.453673412548, Press = -0.032250514558286 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 320.65721 -9954.9715 0 -9872.1166 1400.4797 27810.065 105000 323.46126 -9956.2233 0 -9872.6438 -3096.0296 27890.498 Loop time of 4.07312 on 1 procs for 1000 steps with 2000 atoms Performance: 21.212 ns/day, 1.131 hours/ns, 245.512 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9901 | 3.9901 | 3.9901 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01479 | 0.01479 | 0.01479 | 0.0 | 0.36 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.059508 | 0.059508 | 0.059508 | 0.0 | 1.46 Other | | 0.008729 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144913 ave 144913 max 144913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144913 Ave neighs/atom = 72.4565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.449265449388, Press = -0.652113768906177 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 323.46126 -9956.2233 0 -9872.6438 -3096.0296 27890.498 106000 337.97868 -9955.6192 0 -9868.2885 249.43605 27843.238 Loop time of 4.05506 on 1 procs for 1000 steps with 2000 atoms Performance: 21.307 ns/day, 1.126 hours/ns, 246.606 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9721 | 3.9721 | 3.9721 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01483 | 0.01483 | 0.01483 | 0.0 | 0.37 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.059178 | 0.059178 | 0.059178 | 0.0 | 1.46 Other | | 0.008978 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144290 ave 144290 max 144290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144290 Ave neighs/atom = 72.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.416481808464, Press = -0.60284410364846 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 337.97868 -9955.6192 0 -9868.2885 249.43605 27843.238 107000 342.69922 -9956.2783 0 -9867.7279 839.24739 27835.481 Loop time of 4.07143 on 1 procs for 1000 steps with 2000 atoms Performance: 21.221 ns/day, 1.131 hours/ns, 245.614 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9889 | 3.9889 | 3.9889 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014764 | 0.014764 | 0.014764 | 0.0 | 0.36 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.059072 | 0.059072 | 0.059072 | 0.0 | 1.45 Other | | 0.008658 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144611 ave 144611 max 144611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144611 Ave neighs/atom = 72.3055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.400145630337, Press = -0.730541339403319 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 342.69922 -9956.2783 0 -9867.7279 839.24739 27835.481 108000 330.73045 -9956.3741 0 -9870.9163 934.36131 27830.15 Loop time of 4.11145 on 1 procs for 1000 steps with 2000 atoms Performance: 21.015 ns/day, 1.142 hours/ns, 243.223 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0278 | 4.0278 | 4.0278 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015127 | 0.015127 | 0.015127 | 0.0 | 0.37 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0.059902 | 0.059902 | 0.059902 | 0.0 | 1.46 Other | | 0.008595 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144545 ave 144545 max 144545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144545 Ave neighs/atom = 72.2725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.411415422455, Press = -0.383638562021508 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 330.73045 -9956.3741 0 -9870.9163 934.36131 27830.15 109000 343.02457 -9955.1129 0 -9866.4785 1334.5198 27816.99 Loop time of 4.13033 on 1 procs for 1000 steps with 2000 atoms Performance: 20.918 ns/day, 1.147 hours/ns, 242.112 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0461 | 4.0461 | 4.0461 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015092 | 0.015092 | 0.015092 | 0.0 | 0.37 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.060512 | 0.060512 | 0.060512 | 0.0 | 1.47 Other | | 0.008582 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144520 ave 144520 max 144520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144520 Ave neighs/atom = 72.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.421366505384, Press = -0.204176101867539 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 343.02457 -9955.1129 0 -9866.4785 1334.5198 27816.99 110000 331.97468 -9954.9596 0 -9869.1803 -1961.8165 27879.253 Loop time of 4.09306 on 1 procs for 1000 steps with 2000 atoms Performance: 21.109 ns/day, 1.137 hours/ns, 244.316 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0091 | 4.0091 | 4.0091 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015064 | 0.015064 | 0.015064 | 0.0 | 0.37 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.060323 | 0.060323 | 0.060323 | 0.0 | 1.47 Other | | 0.00859 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144779 ave 144779 max 144779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144779 Ave neighs/atom = 72.3895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.42407171227, Press = -0.0314497961272239 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 331.97468 -9954.9596 0 -9869.1803 -1961.8165 27879.253 111000 332.13056 -9956.4534 0 -9870.6338 973.94003 27825.662 Loop time of 4.09369 on 1 procs for 1000 steps with 2000 atoms Performance: 21.106 ns/day, 1.137 hours/ns, 244.278 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0104 | 4.0104 | 4.0104 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014626 | 0.014626 | 0.014626 | 0.0 | 0.36 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.059941 | 0.059941 | 0.059941 | 0.0 | 1.46 Other | | 0.008669 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144542 ave 144542 max 144542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144542 Ave neighs/atom = 72.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.431550816468, Press = -1.50981563622669 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 332.13056 -9956.4534 0 -9870.6338 973.94003 27825.662 112000 332.11347 -9955.8677 0 -9870.0526 800.82934 27833.263 Loop time of 4.06173 on 1 procs for 1000 steps with 2000 atoms Performance: 21.272 ns/day, 1.128 hours/ns, 246.201 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9789 | 3.9789 | 3.9789 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014749 | 0.014749 | 0.014749 | 0.0 | 0.36 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.059421 | 0.059421 | 0.059421 | 0.0 | 1.46 Other | | 0.008641 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144586 ave 144586 max 144586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144586 Ave neighs/atom = 72.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.401100217994, Press = -0.386829096973801 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 332.11347 -9955.8677 0 -9870.0526 800.82934 27833.263 113000 328.57837 -9958.0469 0 -9873.1452 -2114.1216 27873.081 Loop time of 4.07098 on 1 procs for 1000 steps with 2000 atoms Performance: 21.223 ns/day, 1.131 hours/ns, 245.641 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.987 | 3.987 | 3.987 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015498 | 0.015498 | 0.015498 | 0.0 | 0.38 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.059634 | 0.059634 | 0.059634 | 0.0 | 1.46 Other | | 0.00886 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144614 ave 144614 max 144614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144614 Ave neighs/atom = 72.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.386312243348, Press = -0.469379837586427 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 328.57837 -9958.0469 0 -9873.1452 -2114.1216 27873.081 114000 333.62735 -9954.4994 0 -9868.2931 2036.1691 27812.14 Loop time of 4.05281 on 1 procs for 1000 steps with 2000 atoms Performance: 21.319 ns/day, 1.126 hours/ns, 246.742 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9696 | 3.9696 | 3.9696 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014832 | 0.014832 | 0.014832 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.059568 | 0.059568 | 0.059568 | 0.0 | 1.47 Other | | 0.008842 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144265 ave 144265 max 144265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144265 Ave neighs/atom = 72.1325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.362821543617, Press = -0.747434810857683 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 333.62735 -9954.4994 0 -9868.2931 2036.1691 27812.14 115000 337.75217 -9952.0068 0 -9864.7346 824.53932 27835.833 Loop time of 4.05249 on 1 procs for 1000 steps with 2000 atoms Performance: 21.320 ns/day, 1.126 hours/ns, 246.762 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9693 | 3.9693 | 3.9693 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014795 | 0.014795 | 0.014795 | 0.0 | 0.37 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.059616 | 0.059616 | 0.059616 | 0.0 | 1.47 Other | | 0.008745 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144598 ave 144598 max 144598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144598 Ave neighs/atom = 72.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.360518167726, Press = 0.0372076157619971 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 337.75217 -9952.0068 0 -9864.7346 824.53932 27835.833 116000 332.69493 -9956.6344 0 -9870.669 -633.84972 27855.323 Loop time of 4.00761 on 1 procs for 1000 steps with 2000 atoms Performance: 21.559 ns/day, 1.113 hours/ns, 249.526 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9254 | 3.9254 | 3.9254 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015009 | 0.015009 | 0.015009 | 0.0 | 0.37 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.058219 | 0.058219 | 0.058219 | 0.0 | 1.45 Other | | 0.00892 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144776 ave 144776 max 144776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144776 Ave neighs/atom = 72.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.372667677952, Press = -0.396876196183132 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 332.69493 -9956.6344 0 -9870.669 -633.84972 27855.323 117000 329.45202 -9952.9217 0 -9867.7943 -3108.214 27887.46 Loop time of 4.0149 on 1 procs for 1000 steps with 2000 atoms Performance: 21.520 ns/day, 1.115 hours/ns, 249.072 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9326 | 3.9326 | 3.9326 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01451 | 0.01451 | 0.01451 | 0.0 | 0.36 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.058898 | 0.058898 | 0.058898 | 0.0 | 1.47 Other | | 0.008828 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144360 ave 144360 max 144360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144360 Ave neighs/atom = 72.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.396044080137, Press = -0.629379388640652 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 329.45202 -9952.9217 0 -9867.7943 -3108.214 27887.46 118000 330.72189 -9957.5763 0 -9872.1207 90.387639 27840.831 Loop time of 4.06565 on 1 procs for 1000 steps with 2000 atoms Performance: 21.251 ns/day, 1.129 hours/ns, 245.963 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9818 | 3.9818 | 3.9818 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014908 | 0.014908 | 0.014908 | 0.0 | 0.37 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.059934 | 0.059934 | 0.059934 | 0.0 | 1.47 Other | | 0.00898 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144350 ave 144350 max 144350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144350 Ave neighs/atom = 72.175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.394746211405, Press = -0.406174802816818 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 330.72189 -9957.5763 0 -9872.1207 90.387639 27840.831 119000 322.90822 -9956.5239 0 -9873.0873 1890.6721 27809.878 Loop time of 4.03818 on 1 procs for 1000 steps with 2000 atoms Performance: 21.396 ns/day, 1.122 hours/ns, 247.636 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9563 | 3.9563 | 3.9563 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014337 | 0.014337 | 0.014337 | 0.0 | 0.36 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.058668 | 0.058668 | 0.058668 | 0.0 | 1.45 Other | | 0.008904 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144434 ave 144434 max 144434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144434 Ave neighs/atom = 72.217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.392142461283, Press = -0.860672200378998 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 322.90822 -9956.5239 0 -9873.0873 1890.6721 27809.878 120000 325.24163 -9954.9663 0 -9870.9268 -2086.3393 27874.345 Loop time of 4.3847 on 1 procs for 1000 steps with 2000 atoms Performance: 19.705 ns/day, 1.218 hours/ns, 228.066 timesteps/s 96.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2974 | 4.2974 | 4.2974 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015568 | 0.015568 | 0.015568 | 0.0 | 0.36 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.062566 | 0.062566 | 0.062566 | 0.0 | 1.43 Other | | 0.00914 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144800 ave 144800 max 144800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144800 Ave neighs/atom = 72.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.390681146692, Press = -0.205961141143414 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 325.24163 -9954.9663 0 -9870.9268 -2086.3393 27874.345 121000 326.25768 -9954.68 0 -9870.378 -846.18502 27865.959 Loop time of 4.57692 on 1 procs for 1000 steps with 2000 atoms Performance: 18.877 ns/day, 1.271 hours/ns, 218.487 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4804 | 4.4804 | 4.4804 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017007 | 0.017007 | 0.017007 | 0.0 | 0.37 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.069428 | 0.069428 | 0.069428 | 0.0 | 1.52 Other | | 0.01008 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144531 ave 144531 max 144531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144531 Ave neighs/atom = 72.2655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.362554936686, Press = -0.565395593895198 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 326.25768 -9954.68 0 -9870.378 -846.18502 27865.959 122000 322.08142 -9955.7515 0 -9872.5285 -1643.3803 27864.539 Loop time of 4.29726 on 1 procs for 1000 steps with 2000 atoms Performance: 20.106 ns/day, 1.194 hours/ns, 232.706 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2081 | 4.2081 | 4.2081 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015466 | 0.015466 | 0.015466 | 0.0 | 0.36 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.063905 | 0.063905 | 0.063905 | 0.0 | 1.49 Other | | 0.009787 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144483 ave 144483 max 144483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144483 Ave neighs/atom = 72.2415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.352959415876, Press = -0.57049522536884 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 322.08142 -9955.7515 0 -9872.5285 -1643.3803 27864.539 123000 337.76989 -9955.4578 0 -9868.1811 1151.7657 27829.166 Loop time of 4.43661 on 1 procs for 1000 steps with 2000 atoms Performance: 19.474 ns/day, 1.232 hours/ns, 225.397 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3427 | 4.3427 | 4.3427 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01652 | 0.01652 | 0.01652 | 0.0 | 0.37 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.067454 | 0.067454 | 0.067454 | 0.0 | 1.52 Other | | 0.009888 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144474 ave 144474 max 144474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144474 Ave neighs/atom = 72.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.365933951116, Press = -0.898411981287497 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 123000 337.76989 -9955.4578 0 -9868.1811 1151.7657 27829.166 124000 332.03664 -9955.874 0 -9870.0787 17.228714 27842.803 Loop time of 4.93864 on 1 procs for 1000 steps with 2000 atoms Performance: 17.495 ns/day, 1.372 hours/ns, 202.485 timesteps/s 93.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8412 | 4.8412 | 4.8412 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017017 | 0.017017 | 0.017017 | 0.0 | 0.34 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0.070408 | 0.070408 | 0.070408 | 0.0 | 1.43 Other | | 0.01001 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144482 ave 144482 max 144482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144482 Ave neighs/atom = 72.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.364833717763, Press = -0.737413516352842 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124000 332.03664 -9955.874 0 -9870.0787 17.228714 27842.803 125000 334.21825 -9955.9435 0 -9869.5845 2429.5563 27802.621 Loop time of 5.11374 on 1 procs for 1000 steps with 2000 atoms Performance: 16.896 ns/day, 1.420 hours/ns, 195.552 timesteps/s 92.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0044 | 5.0044 | 5.0044 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017194 | 0.017194 | 0.017194 | 0.0 | 0.34 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.081934 | 0.081934 | 0.081934 | 0.0 | 1.60 Other | | 0.01018 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144581 ave 144581 max 144581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144581 Ave neighs/atom = 72.2905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.373134122336, Press = -0.00279317654299645 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125000 334.21825 -9955.9435 0 -9869.5845 2429.5563 27802.621 126000 343.62477 -9956.3291 0 -9867.5395 -2134.7161 27879.852 Loop time of 5.47776 on 1 procs for 1000 steps with 2000 atoms Performance: 15.773 ns/day, 1.522 hours/ns, 182.556 timesteps/s 75.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3555 | 5.3555 | 5.3555 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014935 | 0.014935 | 0.014935 | 0.0 | 0.27 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0.098253 | 0.098253 | 0.098253 | 0.0 | 1.79 Other | | 0.009104 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 145032 ave 145032 max 145032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145032 Ave neighs/atom = 72.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.385502942535, Press = -0.372796466725551 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126000 343.62477 -9956.3291 0 -9867.5395 -2134.7161 27879.852 127000 337.51791 -9957.7705 0 -9870.5589 -3399.0835 27896.704 Loop time of 5.42348 on 1 procs for 1000 steps with 2000 atoms Performance: 15.931 ns/day, 1.507 hours/ns, 184.384 timesteps/s 78.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3207 | 5.3207 | 5.3207 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015354 | 0.015354 | 0.015354 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.078458 | 0.078458 | 0.078458 | 0.0 | 1.45 Other | | 0.008982 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144346 ave 144346 max 144346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144346 Ave neighs/atom = 72.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.372997412704, Press = -0.976705950466015 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 127000 337.51791 -9957.7705 0 -9870.5589 -3399.0835 27896.704 128000 334.09676 -9955.2465 0 -9868.9189 2431.2626 27808.169 Loop time of 5.65089 on 1 procs for 1000 steps with 2000 atoms Performance: 15.290 ns/day, 1.570 hours/ns, 176.963 timesteps/s 77.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5328 | 5.5328 | 5.5328 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015785 | 0.015785 | 0.015785 | 0.0 | 0.28 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.093231 | 0.093231 | 0.093231 | 0.0 | 1.65 Other | | 0.009051 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144247 ave 144247 max 144247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144247 Ave neighs/atom = 72.1235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.362077923344, Press = -0.530024941219644 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128000 334.09676 -9955.2465 0 -9868.9189 2431.2626 27808.169 129000 332.27883 -9956.7036 0 -9870.8458 -1279.3581 27849.344 Loop time of 4.98242 on 1 procs for 1000 steps with 2000 atoms Performance: 17.341 ns/day, 1.384 hours/ns, 200.706 timesteps/s 85.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8816 | 4.8816 | 4.8816 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015483 | 0.015483 | 0.015483 | 0.0 | 0.31 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.076469 | 0.076469 | 0.076469 | 0.0 | 1.53 Other | | 0.008852 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144653 ave 144653 max 144653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144653 Ave neighs/atom = 72.3265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.358994706595, Press = -0.440747139773906 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129000 332.27883 -9956.7036 0 -9870.8458 -1279.3581 27849.344 130000 321.68458 -9957.177 0 -9874.0566 1974.121 27814.531 Loop time of 4.87129 on 1 procs for 1000 steps with 2000 atoms Performance: 17.737 ns/day, 1.353 hours/ns, 205.284 timesteps/s 88.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.769 | 4.769 | 4.769 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015475 | 0.015475 | 0.015475 | 0.0 | 0.32 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.07746 | 0.07746 | 0.07746 | 0.0 | 1.59 Other | | 0.00932 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144470 ave 144470 max 144470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144470 Ave neighs/atom = 72.235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.347683780519, Press = -0.625149045281161 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130000 321.68458 -9957.177 0 -9874.0566 1974.121 27814.531 131000 341.97723 -9956.4226 0 -9868.0588 560.79788 27825.973 Loop time of 5.41851 on 1 procs for 1000 steps with 2000 atoms Performance: 15.945 ns/day, 1.505 hours/ns, 184.553 timesteps/s 77.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2863 | 5.2863 | 5.2863 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015383 | 0.015383 | 0.015383 | 0.0 | 0.28 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.084385 | 0.084385 | 0.084385 | 0.0 | 1.56 Other | | 0.03247 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144719 ave 144719 max 144719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144719 Ave neighs/atom = 72.3595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.322739824215, Press = -0.320656759395177 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 131000 341.97723 -9956.4226 0 -9868.0588 560.79788 27825.973 132000 334.26767 -9957.0587 0 -9870.6869 -302.32134 27841.563 Loop time of 6.33705 on 1 procs for 1000 steps with 2000 atoms Performance: 13.634 ns/day, 1.760 hours/ns, 157.802 timesteps/s 65.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2526 | 6.2526 | 6.2526 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014728 | 0.014728 | 0.014728 | 0.0 | 0.23 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.060857 | 0.060857 | 0.060857 | 0.0 | 0.96 Other | | 0.008893 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144563 ave 144563 max 144563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144563 Ave neighs/atom = 72.2815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.309306865709, Press = -0.475757023332563 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 132000 334.26767 -9957.0587 0 -9870.6869 -302.32134 27841.563 133000 325.97931 -9956.0241 0 -9871.794 -354.84063 27847.425 Loop time of 4.64834 on 1 procs for 1000 steps with 2000 atoms Performance: 18.587 ns/day, 1.291 hours/ns, 215.131 timesteps/s 85.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5547 | 4.5547 | 4.5547 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01421 | 0.01421 | 0.01421 | 0.0 | 0.31 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.070793 | 0.070793 | 0.070793 | 0.0 | 1.52 Other | | 0.008613 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144473 ave 144473 max 144473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144473 Ave neighs/atom = 72.2365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.300117026584, Press = -0.221464170131231 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 133000 325.97931 -9956.0241 0 -9871.794 -354.84063 27847.425 134000 335.5298 -9956.3978 0 -9869.6999 -2491.1756 27879.532 Loop time of 4.4075 on 1 procs for 1000 steps with 2000 atoms Performance: 19.603 ns/day, 1.224 hours/ns, 226.886 timesteps/s 90.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3272 | 4.3272 | 4.3272 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014059 | 0.014059 | 0.014059 | 0.0 | 0.32 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.057798 | 0.057798 | 0.057798 | 0.0 | 1.31 Other | | 0.008412 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144496 ave 144496 max 144496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144496 Ave neighs/atom = 72.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.287177076438, Press = -0.587708165641272 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134000 335.5298 -9956.3978 0 -9869.6999 -2491.1756 27879.532 135000 334.67576 -9958.2761 0 -9871.7989 -1027.5676 27855.904 Loop time of 5.19189 on 1 procs for 1000 steps with 2000 atoms Performance: 16.641 ns/day, 1.442 hours/ns, 192.608 timesteps/s 83.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1029 | 5.1029 | 5.1029 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015613 | 0.015613 | 0.015613 | 0.0 | 0.30 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.064249 | 0.064249 | 0.064249 | 0.0 | 1.24 Other | | 0.0091 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144413 ave 144413 max 144413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144413 Ave neighs/atom = 72.2065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.284720376116, Press = -0.837240902666752 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135000 334.67576 -9958.2761 0 -9871.7989 -1027.5676 27855.904 136000 335.76387 -9956.5341 0 -9869.7758 1404.7302 27810.441 Loop time of 5.42441 on 1 procs for 1000 steps with 2000 atoms Performance: 15.928 ns/day, 1.507 hours/ns, 184.352 timesteps/s 82.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3129 | 5.3129 | 5.3129 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016097 | 0.016097 | 0.016097 | 0.0 | 0.30 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0.086149 | 0.086149 | 0.086149 | 0.0 | 1.59 Other | | 0.009285 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144399 ave 144399 max 144399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144399 Ave neighs/atom = 72.1995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.277892619266, Press = -0.891236268972274 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136000 335.76387 -9956.5341 0 -9869.7758 1404.7302 27810.441 137000 339.00421 -9955.3601 0 -9867.7645 -195.30567 27839.943 Loop time of 5.84767 on 1 procs for 1000 steps with 2000 atoms Performance: 14.775 ns/day, 1.624 hours/ns, 171.008 timesteps/s 74.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7414 | 5.7414 | 5.7414 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01566 | 0.01566 | 0.01566 | 0.0 | 0.27 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0.08128 | 0.08128 | 0.08128 | 0.0 | 1.39 Other | | 0.009271 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144669 ave 144669 max 144669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144669 Ave neighs/atom = 72.3345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.256697724254, Press = -0.455891315869066 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137000 339.00421 -9955.3601 0 -9867.7645 -195.30567 27839.943 138000 331.01034 -9958.489 0 -9872.9589 229.81089 27841.107 Loop time of 4.86382 on 1 procs for 1000 steps with 2000 atoms Performance: 17.764 ns/day, 1.351 hours/ns, 205.600 timesteps/s 86.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7614 | 4.7614 | 4.7614 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03131 | 0.03131 | 0.03131 | 0.0 | 0.64 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.062009 | 0.062009 | 0.062009 | 0.0 | 1.27 Other | | 0.00904 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144673 ave 144673 max 144673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144673 Ave neighs/atom = 72.3365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.250585646283, Press = -0.58158033544422 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138000 331.01034 -9958.489 0 -9872.9589 229.81089 27841.107 139000 332.12764 -9957.2919 0 -9871.4731 826.96875 27828.629 Loop time of 4.65599 on 1 procs for 1000 steps with 2000 atoms Performance: 18.557 ns/day, 1.293 hours/ns, 214.777 timesteps/s 86.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5607 | 4.5607 | 4.5607 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014393 | 0.014393 | 0.014393 | 0.0 | 0.31 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0.072077 | 0.072077 | 0.072077 | 0.0 | 1.55 Other | | 0.008823 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144542 ave 144542 max 144542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144542 Ave neighs/atom = 72.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.252206460101, Press = -0.579461628985814 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139000 332.12764 -9957.2919 0 -9871.4731 826.96875 27828.629 140000 333.97781 -9956.1362 0 -9869.8393 1097.3234 27829.245 Loop time of 5.22023 on 1 procs for 1000 steps with 2000 atoms Performance: 16.551 ns/day, 1.450 hours/ns, 191.562 timesteps/s 81.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1007 | 5.1007 | 5.1007 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028237 | 0.028237 | 0.028237 | 0.0 | 0.54 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.082035 | 0.082035 | 0.082035 | 0.0 | 1.57 Other | | 0.009236 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144551 ave 144551 max 144551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144551 Ave neighs/atom = 72.2755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.248863273702, Press = -0.537915047721367 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140000 333.97781 -9956.1362 0 -9869.8393 1097.3234 27829.245 141000 332.07229 -9955.2968 0 -9869.4923 336.09919 27841.872 Loop time of 3.81494 on 1 procs for 1000 steps with 2000 atoms Performance: 22.648 ns/day, 1.060 hours/ns, 262.127 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7373 | 3.7373 | 3.7373 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013724 | 0.013724 | 0.013724 | 0.0 | 0.36 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0.055088 | 0.055088 | 0.055088 | 0.0 | 1.44 Other | | 0.008846 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144568 ave 144568 max 144568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144568 Ave neighs/atom = 72.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.253156155112, Press = -1.03655658998678 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141000 332.07229 -9955.2968 0 -9869.4923 336.09919 27841.872 142000 351.20057 -9955.5882 0 -9864.8412 2218.0262 27806.943 Loop time of 3.89964 on 1 procs for 1000 steps with 2000 atoms Performance: 22.156 ns/day, 1.083 hours/ns, 256.434 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8197 | 3.8197 | 3.8197 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014314 | 0.014314 | 0.014314 | 0.0 | 0.37 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0.056758 | 0.056758 | 0.056758 | 0.0 | 1.46 Other | | 0.008821 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144560 ave 144560 max 144560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144560 Ave neighs/atom = 72.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.26671201739, Press = -0.66122904209723 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 142000 351.20057 -9955.5882 0 -9864.8412 2218.0262 27806.943 143000 331.99234 -9955.7887 0 -9870.0048 -745.38743 27854.847 Loop time of 4.4739 on 1 procs for 1000 steps with 2000 atoms Performance: 19.312 ns/day, 1.243 hours/ns, 223.519 timesteps/s 89.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3721 | 4.3721 | 4.3721 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026121 | 0.026121 | 0.026121 | 0.0 | 0.58 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.066757 | 0.066757 | 0.066757 | 0.0 | 1.49 Other | | 0.008862 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144805 ave 144805 max 144805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144805 Ave neighs/atom = 72.4025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.276674935245, Press = -0.236448733546723 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 143000 331.99234 -9955.7887 0 -9870.0048 -745.38743 27854.847 144000 336.86871 -9958.8301 0 -9871.7863 -663.07505 27847.731 Loop time of 4.95931 on 1 procs for 1000 steps with 2000 atoms Performance: 17.422 ns/day, 1.378 hours/ns, 201.641 timesteps/s 89.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8589 | 4.8589 | 4.8589 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016223 | 0.016223 | 0.016223 | 0.0 | 0.33 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.074704 | 0.074704 | 0.074704 | 0.0 | 1.51 Other | | 0.009469 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144336 ave 144336 max 144336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144336 Ave neighs/atom = 72.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.274048870015, Press = -0.973131144788408 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.689 | 3.689 | 3.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144000 336.86871 -9958.8301 0 -9871.7863 -663.07505 27847.731 145000 335.38193 -9957.3164 0 -9870.6567 4050.7963 27774.199 Loop time of 4.69587 on 1 procs for 1000 steps with 2000 atoms Performance: 18.399 ns/day, 1.304 hours/ns, 212.953 timesteps/s 93.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5966 | 4.5966 | 4.5966 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01624 | 0.01624 | 0.01624 | 0.0 | 0.35 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.073711 | 0.073711 | 0.073711 | 0.0 | 1.57 Other | | 0.009317 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144451 ave 144451 max 144451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144451 Ave neighs/atom = 72.2255 Neighbor list builds = 0 Dangerous builds = 0 27842.5473104193 ALL DONE Total wall time: 0:13:32